Gaussian 09 GINC-KIMIK2080 CBGUSER 000036125 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.64099999999985 0 1 AuxInfo=1/0/N:15,20,12,13,18,19,10,11,16,17,9,6,4,7,5,8,14,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3/rA:40ClONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s6;s8;s8;s10;s11;s2;s12s13;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19233.inp" -scrdir="/scratch/" chk=000036125.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 7 14 4 5 6 7 21 22 8 23 24 9 25 26 27 28 10 11 29 30 12 31 13 32 15 33 15 34 16 17 35 18 36 19 37 20 38 20 39 40 1.7799 1.4216 1.3704 1.4624 1.4624 1.4625 1.5204 1.0939 1.0982 1.5056 1.0937 1.0993 1.5208 1.098 1.0931 1.0926 1.0985 1.388 1.3879 1.0899 1.0947 1.3949 1.0864 1.3949 1.0864 1.3948 1.0861 1.395 1.086 1.3901 1.3902 1.086 1.395 1.0857 1.3949 1.0863 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 9 9 25 2 2 2 4 4 27 5 5 10 1 1 1 6 6 29 8 8 12 8 8 13 10 10 15 11 11 15 2 2 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 27 28 27 28 28 10 11 11 6 29 30 29 30 30 12 31 31 13 32 32 15 33 33 15 34 34 16 17 17 13 35 35 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 116.7974 110.4578 110.464 110.4511 110.678 112.2011 112.2252 104.5522 109.8046 107.0442 111.8712 112.6558 111.4534 105.1178 109.6105 105.7703 110.003 111.2733 111.909 110.6272 105.086 107.7572 108.7498 105.5554 111.8309 112.3996 108.3579 109.9711 119.5025 119.4983 120.9991 110.2858 103.7184 107.7654 114.0183 111.7153 108.8819 119.5058 121.3932 119.0932 119.4974 121.168 119.3343 119.9966 120.0046 119.9984 120.0029 120.012 119.9851 119.6701 119.6645 120.6654 119.9981 120.0042 119.9977 119.6715 122.7285 117.5754 119.6662 120.5572 119.7766 119.9933 120.0308 119.9745 120.0001 119.9967 120.0032 120.0034 120.0021 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 11 11 5 5 10 10 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 2 2 17 17 2 2 16 16 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 27 28 16 17 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 10 11 10 11 10 11 1 29 30 1 29 30 1 29 30 12 31 12 31 13 32 13 32 15 33 15 33 15 34 15 34 13 35 13 35 12 35 12 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -150.9158 88.273 -31.2935 -29.9969 150.038 -178.2331 -61.8672 58.7131 59.2698 175.6357 -63.784 59.9987 178.1683 -63.1164 -177.4967 -59.3271 59.3882 -176.4169 60.6234 -59.9971 61.0821 -61.8776 177.5019 179.2683 -64.2304 57.5051 58.2548 174.7561 -63.5083 -56.2861 60.2153 -178.0492 -90.0215 90.0027 147.4042 -32.5716 34.1312 -145.8446 -179.3291 -63.1288 60.846 -55.9905 60.2097 -175.8155 60.0478 176.2481 -59.7772 -179.9782 -0.9974 -0.0028 178.978 179.9843 -0.2069 0.0089 179.8177 -0.0019 179.7819 -179.0063 0.7775 -0.0103 179.9545 -179.8226 0.1422 0.0004 179.965 -179.7834 0.1812 0.0057 -179.9589 -179.9591 0.0763 -179.9479 -1.7949 0.0169 178.1699 179.9546 -0.0416 -0.0102 179.9936 -0.0094 179.5784 -178.2565 1.3313 -0.0039 -179.9796 179.9923 0.0166 -0.0046 179.9097 -179.5927 0.3217 0.0113 -179.9031 179.987 0.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11538 LenP2D= 36133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00291 0.00427 0.00508 0.00756 0.00864 0.01023 0.01642 0.01747 0.01964 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02164 0.02172 0.02180 0.02185 0.02194 0.02202 0.02215 0.02229 0.02246 0.02286 0.04597 0.04772 0.04933 0.05132 0.05636 0.05681 0.05748 0.05815 0.05914 0.06568 0.09001 0.09373 0.09719 0.10952 0.12536 0.12975 0.13496 0.13603 0.15390 0.15872 0.15993 0.15999 0.16000 0.16000 0.16001 0.16005 0.16010 0.16032 0.16098 0.16360 0.19724 0.19944 0.20538 0.21720 0.21997 0.22002 0.22011 0.22086 0.22214 0.22501 0.22792 0.23198 0.23640 0.23720 0.25186 0.26044 0.29299 0.30799 0.30980 0.31838 0.33782 0.33877 0.33882 0.34115 0.34351 0.34401 0.34439 0.34604 0.34676 0.34854 0.35234 0.35245 0.35248 0.35261 0.35270 0.35272 0.35273 0.35276 0.35371 0.35524 0.36789 0.37302 0.38599 0.42272 0.42328 0.42575 0.42893 0.43225 0.46349 0.46491 0.46541 0.46813 0.47030 0.47443 0.47835 0.49218 0.52100 RFO step: Lambda=-4.69198782D-08. 1 2 3 0.00144584 0.00000101 0.00000000 0.00000057 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.58652 2.77849 2.65667 2.79770 2.80111 2.79725 2.90037 2.08532 2.10482 2.88553 2.09439 2.11193 2.90103 2.10139 2.08743 2.09831 2.09379 2.67664 2.67931 2.07959 2.07768 2.67238 2.07409 2.66826 2.07103 2.67094 2.07093 2.67449 2.07128 2.67816 2.67855 2.07064 2.67402 2.06744 2.66166 2.06824 2.66769 2.07116 2.67826 2.07072 2.06919 2.05690 2.00194 2.01475 1.99088 1.93187 1.89752 1.96481 1.89131 1.90318 1.87290 1.98205 1.86922 1.94999 1.89990 1.90493 1.85233 1.90108 1.96184 1.91890 1.91502 1.90466 1.86151 1.85345 1.91637 1.93089 1.94138 1.92199 1.89978 2.09984 2.10803 2.07467 1.91898 1.84055 1.85015 1.96473 1.95338 1.92912 2.10651 2.08684 2.08983 2.10462 2.07037 2.10813 2.09582 2.09229 2.09506 2.09813 2.09230 2.09276 2.16946 2.01315 2.10057 2.08659 2.09787 2.09871 2.08061 2.11581 2.08676 2.08929 2.07132 2.12258 2.10975 2.07936 2.09407 2.10397 2.08374 2.09547 2.08218 2.10045 2.10055 -3.12798 1.05458 -1.04265 -0.00894 3.13381 -2.53571 -0.46021 1.61249 1.37877 -2.82892 -0.75621 1.18025 -3.00501 -0.98364 -2.72360 -0.62568 1.39569 -2.31152 1.84554 -0.22526 1.59809 -0.52803 -2.59883 -3.05561 -0.97127 1.13644 1.14833 -3.05052 -0.94281 -0.88502 1.19932 -2.97616 -2.46314 0.71756 1.73958 -1.36291 -0.27497 2.90572 -3.08719 -1.04077 1.14466 -0.93289 1.11353 -2.98423 1.10091 -3.13586 -0.95043 -3.09421 0.04978 0.00902 -3.13017 3.09637 -0.05672 -0.00668 3.12342 -0.00502 -3.13987 3.13417 -0.00068 0.00034 3.14109 -3.12951 0.01124 -0.00144 -3.13726 3.13339 -0.00243 0.00377 3.13958 -3.13699 -0.00117 -3.13943 0.00311 0.00094 -3.13969 3.13984 -0.00201 -0.00064 3.14069 -0.00051 3.14145 3.14014 -0.00108 -0.00012 3.14129 -3.14143 -0.00003 -0.00023 -3.14137 3.14099 -0.00014 0.00055 -3.14150 -3.14086 0.00028 0.00000 -0.00006 -0.00004 0.00001 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00009 -0.00014 0.00010 -0.00012 0.00015 0.00005 0.00002 -0.00003 0.00020 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00007 -0.00009 0.00009 -0.00001 -0.00004 -0.00010 -0.00008 0.00014 0.00009 0.00003 0.00002 0.00013 -0.00011 -0.00011 0.00004 0.00008 -0.00010 -0.00008 -0.00004 0.00001 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0.00003 0.00007 0.00007 -0.00003 -0.00010 -0.00006 -0.00013 0.00006 0.00008 0.00009 0.00011 -0.00001 -0.00001 0.00006 0.00006 -0.00005 -0.00001 -0.00008 -0.00003 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00001 -0.00006 -0.00006 -0.00007 -0.00011 -0.00002 -0.00005 -0.00015 -0.00005 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00020 0.00018 0.00016 0.00008 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00007 -0.00002 0.00000 0.00002 -0.00011 -0.00005 0.00005 0.00000 0.00013 -0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00002 -0.00001 0.00007 -0.00008 -0.00008 0.00012 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00003 -0.00015 -0.00019 -0.00012 0.00062 0.00039 0.00038 0.00040 0.00038 -0.00014 -0.00012 -0.00014 -0.00037 -0.00043 -0.00038 0.00018 0.00012 0.00017 0.00105 0.00116 0.00117 0.00049 0.00060 0.00061 -0.00033 -0.00025 -0.00031 -0.00036 -0.00028 -0.00034 -0.00034 -0.00025 -0.00032 0.00074 0.00063 0.00079 0.00069 0.00078 0.00068 0.00028 0.00030 0.00031 0.00015 0.00017 0.00018 0.00021 0.00024 0.00024 -0.00009 -0.00006 0.00001 0.00004 0.00007 0.00013 -0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00006 0.00009 -0.00001 0.00003 0.00005 -0.00002 0.00003 -0.00004 -0.00007 0.00000 -0.00010 -0.00003 -0.00018 -0.00002 0.00006 0.00022 0.00011 0.00013 -0.00012 -0.00009 0.00001 0.00005 -0.00014 -0.00011 0.00009 0.00004 0.00006 0.00001 -0.00004 0.00000 -0.00007 -0.00003 -0.00001 -0.00006 0.00004 0.00000 0.00010 -0.00020 -0.00016 0.00006 -0.00027 0.00010 0.00008 0.00001 -0.00004 0.00016 0.00001 0.00004 0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00006 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00010 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00024 0.00025 0.00007 0.00017 0.00002 -0.00002 -0.00012 -0.00009 0.00014 0.00007 -0.00003 0.00002 0.00019 -0.00013 -0.00011 0.00006 -0.00004 -0.00015 -0.00003 -0.00004 0.00014 0.00013 0.00001 0.00006 0.00009 0.00004 -0.00023 0.00003 0.00006 -0.00010 0.00004 0.00000 0.00001 -0.00003 -0.00006 0.00005 0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00008 -0.00010 0.00002 0.00000 -0.00002 0.00008 -0.00005 -0.00003 0.00002 0.00012 -0.00014 -0.00001 -0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00001 -0.00065 -0.00074 -0.00087 0.00114 0.00094 0.00077 0.00066 0.00066 0.00012 0.00001 0.00002 -0.00057 -0.00075 -0.00056 0.00002 -0.00015 0.00003 0.00158 0.00176 0.00172 0.00091 0.00108 0.00104 -0.00138 -0.00128 -0.00137 -0.00131 -0.00121 -0.00130 -0.00142 -0.00132 -0.00141 0.00157 0.00146 0.00166 0.00155 0.00172 0.00161 -0.00013 -0.00015 -0.00012 -0.00036 -0.00039 -0.00035 -0.00015 -0.00018 -0.00014 -0.00010 -0.00013 0.00001 -0.00002 0.00009 0.00015 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00002 -0.00003 0.00004 -0.00020 -0.00012 0.00001 0.00009 0.00017 0.00021 -0.00003 0.00002 0.00000 0.00004 -0.00008 -0.00005 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00007 3.58661 2.77828 2.65651 2.79776 2.80084 2.79735 2.90045 2.08533 2.10479 2.88569 2.09439 2.11197 2.90106 2.10135 2.08743 2.09832 2.09381 2.67660 2.67933 2.07959 2.07769 2.67245 2.07408 2.66827 2.07104 2.67093 2.07093 2.67452 2.07129 2.67826 2.67852 2.07065 2.67399 2.06745 2.66171 2.06825 2.66773 2.07117 2.67825 2.07073 2.06919 2.05713 2.00219 2.01483 1.99105 1.93189 1.89750 1.96469 1.89122 1.90332 1.87297 1.98202 1.86924 1.95018 1.89976 1.90483 1.85239 1.90104 1.96170 1.91887 1.91498 1.90480 1.86163 1.85346 1.91643 1.93097 1.94142 1.92176 1.89981 2.09990 2.10793 2.07471 1.91898 1.84056 1.85012 1.96467 1.95343 1.92915 2.10648 2.08689 2.08981 2.10462 2.07043 2.10808 2.09581 2.09228 2.09507 2.09810 2.09232 2.09276 2.16947 2.01324 2.10047 2.08662 2.09787 2.09869 2.08069 2.11577 2.08673 2.08931 2.07144 2.12244 2.10974 2.07935 2.09409 2.10402 2.08367 2.09549 2.08214 2.10048 2.10056 -3.12863 1.05385 -1.04353 -0.00780 3.13475 -2.53493 -0.45955 1.61316 1.37890 -2.82890 -0.75620 1.17968 -3.00576 -0.98420 -2.72358 -0.62584 1.39572 -2.30993 1.84730 -0.22355 1.59900 -0.52695 -2.59780 -3.05699 -0.97255 1.13508 1.14702 -3.05173 -0.94410 -0.88644 1.19799 -2.97756 -2.46156 0.71901 1.74124 -1.36137 -0.27325 2.90732 -3.08732 -1.04092 1.14454 -0.93325 1.11314 -2.98458 1.10076 -3.13603 -0.95057 -3.09431 0.04965 0.00903 -3.13019 3.09646 -0.05657 -0.00670 3.12346 -0.00504 -3.13988 3.13418 -0.00067 0.00038 3.14112 -3.12953 0.01121 -0.00141 -3.13730 3.13342 -0.00247 0.00372 3.13961 -3.13702 -0.00113 -3.13964 0.00299 0.00095 -3.13960 3.14001 -0.00180 -0.00066 3.14071 -0.00051 3.14149 3.14007 -0.00113 -0.00008 3.14132 -3.14145 -0.00005 -0.00022 -3.14131 3.14097 -0.00012 0.00052 -3.14158 -3.14088 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.007592 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 7 14 4 5 6 7 21 22 8 23 24 9 25 26 27 28 10 11 29 30 12 31 13 32 15 33 15 34 16 17 35 18 36 19 37 20 38 20 39 40 1.8979 1.4703 1.4058 1.4805 1.4823 1.4802 1.5348 1.1035 1.1138 1.527 1.1083 1.1176 1.5352 1.112 1.1046 1.1104 1.108 1.4164 1.4178 1.1005 1.0995 1.4142 1.0976 1.412 1.0959 1.4134 1.0959 1.4153 1.0961 1.4172 1.4174 1.0957 1.415 1.094 1.4085 1.0945 1.4117 1.096 1.4173 1.0958 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 9 9 25 2 2 2 4 4 27 5 5 10 1 1 1 6 6 29 8 8 12 8 8 13 10 10 15 11 11 15 2 2 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 27 28 27 28 28 10 11 11 6 29 30 29 30 30 12 31 31 13 32 32 15 33 33 15 34 34 16 17 17 13 35 35 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 117.8516 114.7029 115.4368 114.069 110.6878 108.7198 112.5751 108.3641 109.0444 107.3091 113.5631 107.0985 111.7261 108.856 109.1447 106.1308 108.924 112.4053 109.9451 109.7224 109.129 106.6566 106.1948 109.8001 110.6316 111.2328 110.1218 108.8491 120.312 120.781 118.8699 109.9495 105.4557 106.0059 112.5705 111.9203 110.5304 120.694 119.5671 119.7387 120.5858 118.6237 120.7871 120.0814 119.8795 120.0379 120.214 119.8798 119.9062 124.3009 115.3452 120.3539 119.553 120.1991 120.2471 119.2101 121.2272 119.5627 119.7072 118.6777 121.615 120.8799 119.1387 119.9814 120.5486 119.3897 120.0617 119.3003 120.3471 120.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 3 3 3 25 25 25 26 26 26 5 5 11 11 5 5 10 10 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 2 2 17 17 2 2 16 16 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 27 28 16 17 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 10 11 10 11 10 11 1 29 30 1 29 30 1 29 30 12 31 12 31 13 32 13 32 15 33 15 33 15 34 15 34 13 35 13 35 12 35 12 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -179.2203 60.4232 -59.7397 -0.5125 179.554 -145.2852 -26.3681 92.3891 78.9979 -162.0849 -43.3278 67.6235 -172.1745 -56.3585 -156.051 -35.849 79.967 -132.4403 105.7418 -12.9065 91.5639 -30.254 -148.9023 -175.0734 -55.6496 65.1133 65.7945 -174.7817 -54.0188 -50.7079 68.7159 -170.5212 -141.1273 41.113 99.6705 -78.0893 -15.7549 166.4853 -176.8829 -59.6317 65.5839 -53.4507 63.8006 -170.9839 63.0774 -179.6714 -54.4558 -177.2852 2.8523 0.5171 -179.3455 177.4087 -3.2496 -0.3828 178.9588 -0.2879 -179.9015 179.5744 -0.0392 0.0195 179.9713 -179.3079 0.644 -0.0827 -179.752 179.5303 -0.1391 0.2158 179.8849 -179.7361 -0.0669 -179.8763 0.1785 0.0541 -179.8912 179.8998 -0.1154 -0.0365 179.9483 -0.0291 179.9918 179.917 -0.062 -0.0066 179.9828 -179.9909 -0.0015 -0.0132 -179.987 179.9656 -0.0082 0.0313 -179.9949 -179.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.472651 4.857747 7.125727 7.421710 8.536929 8.779145 9.282857 2.692081 2.965266 1.779209 0.000000 2.932142 5.231599 2.163901 3.168860 2.603462 1.112007 4.132239 4.103676 2.178404 5.112419 4.822741 6.454666 6.224926 6.395061 6.930822 6.748200 7.506511 8.105139 8.738104 9.011688 3.951098 3.110126 2.446467 2.721416 0.000000 3.010195 3.931288 2.127636 2.524687 3.372834 1.104621 2.897897 4.631679 2.165248 5.794702 5.019651 7.021170 6.392468 4.910543 7.280622 5.172699 6.051616 6.476655 7.189834 7.382590 3.592656 2.438998 3.601306 3.683887 1.777899 0.000000 4.689172 2.121513 2.724554 2.196127 4.171863 2.898259 1.110380 4.794037 3.438011 5.982439 4.685489 6.894582 5.799752 2.760566 6.820121 2.849363 4.080090 4.201856 5.108805 5.168131 3.089732 2.584645 4.758451 4.708008 3.905161 2.358051 0.000000 5.763699 2.130139 2.781467 2.180206 3.868095 3.692340 1.107986 3.882929 4.105379 4.991178 3.442228 5.619601 4.296993 2.767505 5.328580 2.856379 4.085438 4.207952 5.114033 5.173791 2.454171 3.089885 4.604978 4.558877 4.698113 3.637264 1.804309 0.000000 2.434391 6.014153 2.737972 4.139115 3.072480 2.205584 4.577698 3.977376 1.100471 5.263434 4.007409 6.300145 5.292649 6.923905 6.316263 6.812019 8.264661 8.084503 9.329292 9.259472 4.792335 4.705952 2.432282 3.919149 2.575089 3.102092 4.278221 4.576062 0.000000 2.441637 4.954719 2.775634 3.716008 3.825021 2.196755 3.553617 4.634388 1.099462 6.033833 4.388332 7.000733 5.639861 5.608026 6.838297 5.287913 6.987064 6.476569 7.912588 7.701321 4.568764 4.300307 3.667014 4.689864 3.103466 2.493360 2.952337 3.569552 1.807900 0.000000 7.571211 6.286291 4.036888 4.318903 2.753349 5.163269 5.631023 2.178323 6.010754 1.097559 3.436058 2.178152 3.917821 7.581074 3.442122 8.301173 8.376460 9.647209 9.706898 10.290371 3.626511 4.705632 3.299219 2.372761 5.056452 5.921656 6.396964 5.630671 5.651783 6.522241 0.000000 5.514942 4.822746 2.689671 3.372083 2.747389 3.763277 3.572950 2.167969 3.648003 3.427794 1.095940 3.918792 2.186071 5.650978 3.448909 5.620390 6.909526 6.865831 7.945005 7.935610 3.311442 4.446489 3.027875 3.801257 4.503681 4.470917 4.022809 2.897360 3.338841 3.456124 4.333386 0.000000 9.495140 7.470633 5.853769 5.983731 4.730561 7.171853 6.940842 3.449676 7.768636 2.178290 3.918845 1.095888 3.439103 8.548003 2.179307 9.165757 9.250644 10.367981 10.438243 10.960382 5.069113 6.597501 5.221849 4.721201 7.283750 7.930169 7.855120 6.595017 7.290441 8.051855 2.504551 5.014613 0.000000 7.958833 6.295750 5.028436 5.349615 4.735641 6.248523 5.412641 3.448549 6.131319 3.916351 2.176486 3.438095 1.096074 6.898630 2.179733 6.834531 7.951991 7.846446 8.827192 8.788281 4.857510 6.426040 5.062198 5.588344 6.921439 6.923494 6.085580 4.495033 5.691948 5.854129 5.013880 2.519024 4.346175 0.000000 9.660555 7.482090 6.234434 6.395099 5.467499 7.600104 6.861197 3.941360 7.823626 3.443686 3.444597 2.180907 2.183111 8.260604 1.095733 8.544913 9.067744 9.583667 10.045816 10.291191 5.568623 7.296086 5.893501 5.932376 8.022932 8.334945 7.738365 6.150546 7.313559 7.798416 4.347789 4.356915 2.513136 2.513715 0.000000 6.402771 2.785830 4.734891 4.113259 6.043427 5.101210 2.587644 6.208865 5.212807 7.348843 5.625017 7.913298 6.338665 2.193881 7.466577 1.094044 3.457392 2.174129 3.925558 3.443575 4.610476 4.652175 6.642346 6.717410 6.172857 4.641855 2.353446 2.359722 5.926482 4.352837 7.978860 4.878444 8.882046 6.247495 8.165481 0.000000 9.025556 2.563301 6.190938 4.757581 7.169776 6.835345 4.030773 7.310446 7.819031 7.844122 7.360396 8.393716 7.939001 2.166995 8.441476 3.440279 1.094467 3.918303 2.190408 3.455079 4.745420 4.571543 8.157698 7.216614 7.524541 6.207998 4.509731 4.514063 8.561305 7.444551 8.072491 7.204937 8.997940 8.235543 9.078118 4.349978 0.000000 8.492627 4.658831 7.218856 6.492101 8.515974 7.518399 4.960357 8.577866 7.537720 9.640441 7.876315 10.044355 8.359928 3.433120 9.455400 2.171148 3.920082 1.096011 3.437128 2.177253 6.890905 6.906197 9.124244 9.164917 8.574995 6.945756 4.722126 4.727738 8.271446 6.595380 10.303475 7.150131 10.963898 8.070840 9.989659 2.488486 5.014247 0.000000 10.630077 4.552825 8.271658 6.943654 9.374573 8.811187 5.866146 9.430423 9.548308 10.048683 9.217602 10.450971 9.649704 3.434176 10.263815 3.927373 2.167811 3.436558 1.095778 2.182960 7.007948 6.879081 10.304938 9.564192 9.618836 8.099638 6.110402 6.115022 10.345007 8.960725 10.403342 8.921223 11.082418 9.708684 10.768108 5.021335 2.520072 4.346476 0.000000 10.410887 5.328819 8.684706 7.621783 9.928528 9.090679 6.219319 9.956700 9.438165 10.809463 9.433892 11.162622 9.831085 3.926265 10.702908 3.450389 3.445803 2.180303 2.185407 1.094966 7.856823 7.801068 10.708455 10.372714 10.054789 8.399574 6.195950 6.201310 10.229928 8.624447 11.354129 8.903669 11.942765 9.643386 11.170298 4.345159 4.363350 2.512599 2.519498 0.000000 0.2722056 0.1576205 0.1111146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 235 235 235 235 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11469 LenP2D= 35683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1248.33411896966 -1248.44139932892 -0.107280359265 -1248.61429020438 -0.172890875459 -1248.61565759895 -0.001367394571 -1248.63228536882 -0.016627769862 -1248.63287256545 -0.000587196635 -1248.63288907518 -0.000016509725 -1248.63289397873 -0.000004903549 -1248.63291700808 -0.000023029359 -1248.63292142549 -0.000004417408 -1248.63292024733 0.000001178165 -1248.63292179824 -0.000001550915 -1248.63292180530 -0.000000007055 -1248.63292180547 -0.000000000176 -1248.63292180548 -0.000000000007 -1248.63292180550 -0.000000000023 -1248.63292181 16 1.244752076392e+03 -6.031929604215e+03 1.986332486933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27178338e-01 -5.75153752e-01 2.42833696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008518303 0.043381882 -0.007020699 -0.008769206 -0.029226017 -0.024682242 0.004973335 -0.000168023 0.007811663 0.015888048 -0.005524496 0.004514249 -0.014937919 -0.011407768 0.004285816 -0.005747394 0.008933703 0.012427777 -0.008061897 0.016977458 0.002546190 0.003893395 0.023603961 -0.008864148 -0.011241719 -0.020243658 0.006694166 -0.000458262 -0.011891096 -0.010598659 -0.004658534 -0.002445360 0.012760099 0.002346971 -0.009416078 -0.008870595 -0.004313627 -0.003132757 0.011632351 -0.000812047 0.006172994 0.002574322 -0.001908814 -0.012758591 0.002856582 0.009392918 0.015612061 0.013952268 0.000526559 -0.015547475 -0.011366075 0.004125653 0.004328231 0.004846860 0.003057958 -0.006145267 -0.003278805 0.014316285 -0.002026013 0.008535535 -0.006729088 -0.004166335 0.002030218 -0.001086508 0.002214903 -0.013375300 0.001311734 0.008130403 0.004783613 -0.000076199 0.002169753 -0.014122583 -0.002067984 0.005155390 -0.012757554 0.006541735 -0.002073983 0.000110471 -0.001839038 0.011604202 0.002798920 0.001304496 0.000660932 0.006098970 -0.004484692 -0.005241326 -0.000985694 0.002071077 -0.003521225 0.003063315 0.001944220 0.003781306 -0.005195809 -0.000341621 0.006364139 0.002946627 0.001300325 -0.004915766 -0.004420143 -0.002729199 -0.001990587 0.005929766 -0.001269723 -0.006499861 0.001420387 -0.005319386 0.003614839 -0.000791431 -0.004866263 -0.001962906 -0.003854583 0.002157968 0.004613074 0.003933488 0.002424376 -0.005684872 -0.001487369 0.005623763 -0.001329770 0.003118032 0.043381882 0.009106001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1248.66713256348 -1248.66715160223 -0.000019038745 -1248.66715153605 0.000000066178 -1248.66715167427 -0.000000138221 -1248.66715168164 -0.000000007369 -1248.66715168346 -0.000000001827 -1248.66715168355 -0.000000000087 -1248.66715168355 0.000000000004 -1248.66715168 8 1.243250946158e+03 -5.969193593218e+03 1.955947739408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684248 -18.791048 -14.010666 -9.963770 -9.956294 -9.956214 -9.941625 -9.939750 -9.932282 -9.920005 -9.911579 -9.910918 -9.910501 -9.910348 -9.908131 -9.907082 -9.906719 -9.906105 -9.901795 -9.900198 -9.162876 -6.988419 -6.975161 -6.974945 -0.967559 -0.859167 -0.781343 -0.772678 -0.765594 -0.711611 -0.699864 -0.678243 -0.676725 -0.667451 -0.651015 -0.610777 -0.577383 -0.555168 -0.548283 -0.541559 -0.529930 -0.520173 -0.486198 -0.466792 -0.455265 -0.445562 -0.434624 -0.426944 -0.420393 -0.411145 -0.409179 -0.394553 -0.390558 -0.389273 -0.377202 -0.375281 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22405 0.97389 1.01249 1.07947 0.92961 1.80284 1.78220 1.80242 0.22784 0.22940 0.22790 0.91883 0.65655 0.91280 0.98224 0.58195 0.98909 1.13232 0.85937 0.94281 0.90988 0.98943 1.26016 1.18284 0.18582 0.42059 0.39008 1.15929 0.83106 0.81809 0.74015 0.90012 0.90471 1.22825 0.04644 0.05735 0.44819 1.17431 0.81415 0.73116 0.66029 0.82442 0.92160 0.89353 0.04215 0.19867 0.15271 1.17432 0.81413 0.73003 0.69114 0.81555 0.90088 0.92474 0.10251 0.13632 0.23180 1.17434 0.81423 0.73570 0.61507 0.95934 0.78634 0.88918 0.19838 0.04413 0.10630 1.17443 0.81409 0.74847 0.62359 0.77395 0.90938 0.89768 0.03984 0.16888 0.14664 1.17441 0.81398 0.75737 0.39085 0.79922 0.87979 0.90011 0.13701 -0.10432 -0.21273 1.17454 0.81402 0.74119 0.76142 0.97194 0.66660 0.92633 0.28312 0.08861 0.15182 1.17439 0.81406 0.75118 0.55802 0.79636 0.89522 0.92052 0.22322 0.09278 0.22452 1.17439 0.81401 0.75207 0.55196 0.80050 0.91093 0.90121 0.22910 0.12865 0.10589 1.17442 0.81415 0.75601 0.52041 0.79225 0.90420 0.90571 0.22399 0.10777 0.01800 1.17442 0.81414 0.75563 0.52338 0.78760 0.89319 0.92217 0.19300 0.00013 0.15978 1.17448 0.81406 0.77884 0.28890 0.79230 0.84066 0.89468 -0.05679 0.12292 -0.01875 1.17442 0.81417 0.75560 0.53510 0.78922 0.91170 0.90062 0.19511 0.13739 0.02954 1.17432 0.81419 0.74784 0.51953 0.92206 0.82980 0.88536 0.09402 0.25996 0.10187 1.17435 0.81413 0.75009 0.54534 0.89536 0.81254 0.91863 0.05486 0.22099 0.19213 1.17442 0.81412 0.75485 0.53319 0.89497 0.79134 0.91323 -0.00452 0.19725 0.15387 1.17443 0.81417 0.75748 0.51301 0.91044 0.79257 0.89665 0.08659 0.22080 0.03040 1.17439 0.81421 0.75256 0.52653 0.91735 0.80352 0.89082 0.14262 0.19373 0.04112 0.51301 0.23723 0.51155 0.26532 0.51361 0.25706 0.51322 0.27217 0.51234 0.25460 0.51418 0.25279 0.51567 0.27739 0.51352 0.25733 0.51191 0.22188 0.51072 0.22255 0.51606 0.25051 0.51333 0.23810 0.51599 0.25682 0.51609 0.25721 0.51573 0.25444 0.51696 0.23647 0.51199 0.23893 0.51618 0.26078 0.51601 0.25700 0.51576 0.25661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.077399 -0.273275 -0.133644 -0.412993 -0.521427 -0.323011 -0.296945 0.464311 -0.579591 -0.450265 -0.368706 -0.216917 -0.223446 0.368704 -0.242884 -0.348958 -0.378426 -0.222717 -0.196557 -0.256850 0.249762 0.223128 0.229340 0.214609 0.233069 0.233032 0.206941 0.229147 0.266210 0.266729 0.233432 0.248575 0.227188 0.226701 0.229828 0.246578 0.249077 0.223033 0.226985 0.227635 0.00000 -3.73727668e-01 -7.57667060e-01 -3.49625726e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9499 -1.9258 -0.0089 2.1474 -122.5511 -141.6635 -118.0428 5.5822 6.3309 -0.6430 4.8681 -14.2444 9.3763 5.5822 6.3309 -0.6430 101.9115 -256.5150 -10.6672 16.4373 -83.5884 -15.3355 14.2078 -46.4013 -16.4122 15.1110 -7706.5850 -4701.7474 -826.3785 -44.6512 -35.9409 438.0488 -81.9134 -158.0613 1.0448 -2011.9605 -1371.0944 -821.1315 68.3921 -74.7881 64.6250 0 -1248.6671517 7.477E-9 2.035E-5 3.619289,-10.5903496,6.9710606,4.1502027,4.7068659,-0.4780219 C01 [X(C17H20Cl1N1O1)] -0.3737277 -0.7576671 -0.0034963 @ -0.000000129 -0.000002501 -0.000003627 -0.000022501 -0.000001614 0.000072595 -0.000068530 -0.000050262 -0.000042079 0.000022693 -0.000004145 0.000009943 0.000072021 0.000050313 0.000013464 0.000010496 0.000027851 -0.000005381 0.000069343 -0.000020064 -0.000044479 -0.000024008 -0.000023787 -0.000014168 -0.000005030 0.000010504 0.000006910 0.000017193 0.000006367 -0.000003216 -0.000001232 -0.000001195 0.000004810 -0.000001345 -0.000018031 0.000012916 0.000008927 0.000008622 0.000015518 -0.000048209 0.000011632 -0.000070480 0.000001861 -0.000004532 -0.000007866 0.000037190 0.000005025 0.000044594 -0.000017534 0.000007094 -0.000003183 -0.000022970 0.000011029 -0.000006398 0.000007696 0.000009048 0.000018902 0.000016429 -0.000003108 -0.000008119 -0.000009077 -0.000003032 0.000002326 -0.000005703 0.000006835 -0.000002057 0.000004571 -0.000004119 0.000012753 -0.000015830 -0.000010568 -0.000013903 -0.000014402 -0.000004561 0.000000651 -0.000005219 -0.000018033 -0.000009769 0.000004454 0.000006097 0.000004400 -0.000012788 0.000002203 0.000005257 -0.000003325 -0.000009838 -0.000008732 -0.000000813 0.000007201 0.000002328 -0.000001070 -0.000003143 0.000001109 -0.000000400 0.000004701 0.000009597 0.000001238 -0.000004519 0.000003415 0.000002225 0.000000523 0.000004761 0.000001370 -0.000002858 0.000007081 -0.000006270 0.000002607 -0.000005130 0.000008841 -0.000001980 -0.000001566 -0.000000961 0.000007844 0.000002345 0.000000326 0.000001628 -0.000006183 0.000000470 0.000004768 0.000000662 269.64099999999985 AuxInfo=1/0/N:15,20,12,13,18,19,10,11,16,17,9,6,4,7,5,8,14,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3/rA:40ClONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s6;s8;s8;s10;s11;s2;s12s13;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000036125 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:15,20,12,13,18,19,10,11,16,17,9,6,4,7,5,8,14,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3/rA:40ClONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s6;s8;s8;s10;s11;s2;s12s13;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7797.inp" -scrdir="/scratch/" chk=000036125-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000037 0.061164 0.020017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.604671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.3277583043 248 572 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.64099999999985 AuxInfo=1/0/N:15,20,12,13,18,19,10,11,16,17,9,6,4,7,5,8,14,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3/rA:40ClONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s6;s8;s8;s10;s11;s2;s12s13;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677543 0.000000 4.149988 3.728168 0.000000 5.216773 2.403380 1.480481 0.000000 4.893859 4.850379 1.482282 2.494634 0.000000 2.819029 4.418938 1.480241 2.503094 2.485552 0.000000 5.427700 1.470312 2.480509 1.534808 3.746307 3.191151 0.000000 6.113159 5.116422 2.517612 3.112305 1.526956 3.809700 4.119200 0.000000 1.897902 5.315927 2.453929 3.653720 3.273814 1.535158 3.927150 4.337959 0.000000 7.368589 5.940591 3.736563 4.068561 2.553627 5.005660 5.187206 1.416418 5.667511 0.000000 6.264999 5.121226 2.988404 3.540080 2.560802 4.255704 4.040063 1.417829 4.399077 2.440435 0.000000 8.535279 6.670638 4.910790 5.122842 3.857567 6.249405 6.017823 2.459882 6.768383 1.414163 2.822979 0.000000 7.599550 5.947536 4.364536 4.709685 3.859728 5.662838 5.057102 2.457893 5.744347 2.820286 1.411984 2.444170 0.000000 7.422450 1.405849 4.925571 3.729623 6.120535 5.497292 2.463656 6.289476 6.172299 7.146150 6.064764 7.738427 6.747154 0.000000 8.640042 6.677558 5.168074 5.395217 4.371828 6.528537 5.966244 2.845627 6.804820 2.449746 2.451115 1.413400 1.415276 7.560481 0.000000 7.232224 2.496101 5.295676 4.398269 6.579523 5.733236 2.894322 6.716564 6.061383 7.733070 6.234956 8.266908 6.880079 1.417222 7.883806 0.000000 8.688142 2.385694 6.109279 4.776873 7.214510 6.698277 3.734804 7.339340 7.498506 8.026548 7.204395 8.551835 7.780344 1.417427 8.440383 2.459243 0.000000 8.368656 3.762061 6.703347 5.804244 7.985299 7.087111 4.308422 8.064387 7.322447 9.051812 7.494435 9.491986 8.014736 2.442983 9.016196 1.415030 2.824083 0.000000 9.642963 3.688210 7.354612 6.090417 8.508068 7.879056 4.905922 8.582109 8.538648 9.297545 8.309042 9.735157 8.790832 2.443702 9.499530 2.831608 1.408490 2.441267 0.000000 9.509269 4.234152 7.619480 6.532252 8.856215 8.057449 5.146443 8.911854 8.471301 9.767323 8.446121 10.171270 8.904664 2.831300 9.769715 2.458784 2.453925 1.411681 1.417275 0.000000 6.168380 2.670892 2.111444 1.103503 2.531085 3.411869 2.154194 2.655248 4.499943 3.341156 3.161913 4.271996 4.129208 3.993560 4.608344 4.788015 4.887732 6.150898 6.224431 6.772149 0.000000 5.374759 2.558844 2.167606 1.113826 3.061881 2.704754 2.170684 3.920344 4.099906 4.696630 4.562945 5.842604 5.731914 3.915484 6.292476 4.778148 4.760418 6.135151 6.117695 6.712690 1.785976 0.000000 4.379483 5.759414 2.095594 3.412301 1.108301 2.538657 4.531710 2.157271 2.930276 3.128294 2.978654 4.363796 4.255812 6.975621 4.821851 7.295080 8.140812 8.687928 9.399930 9.652079 3.605498 3.926686 0.000000 5.426485 5.110784 2.161617 2.768280 1.117585 2.943465 4.238385 2.167926 4.026326 2.632183 3.458143 4.041833 4.620751 6.472651 4.857747 7.125727 7.421710 8.536929 8.779145 9.282857 2.692081 2.965266 1.779209 0.000000 2.932142 5.231599 2.163901 3.168860 2.603462 1.112008 4.132239 4.103677 2.178404 5.112419 4.822741 6.454666 6.224925 6.395061 6.930822 6.748200 7.506511 8.105140 8.738104 9.011688 3.951098 3.110126 2.446467 2.721416 0.000000 3.010195 3.931289 2.127636 2.524687 3.372833 1.104621 2.897898 4.631680 2.165247 5.794702 5.019651 7.021170 6.392468 4.910544 7.280622 5.172700 6.051617 6.476656 7.189835 7.382591 3.592656 2.438998 3.601305 3.683887 1.777899 0.000000 4.689172 2.121513 2.724554 2.196126 4.171864 2.898259 1.110380 4.794038 3.438011 5.982439 4.685490 6.894582 5.799752 2.760565 6.820120 2.849363 4.080089 4.201857 5.108805 5.168131 3.089732 2.584645 4.758451 4.708008 3.905162 2.358051 0.000000 5.763699 2.130140 2.781467 2.180206 3.868095 3.692340 1.107986 3.882929 4.105378 4.991178 3.442228 5.619601 4.296993 2.767505 5.328580 2.856379 4.085438 4.207953 5.114034 5.173791 2.454172 3.089885 4.604977 4.558877 4.698113 3.637265 1.804309 0.000000 2.434390 6.014153 2.737972 4.139114 3.072479 2.205584 4.577699 3.977377 1.100471 5.263434 4.007409 6.300145 5.292649 6.923905 6.316263 6.812019 8.264661 8.084503 9.329292 9.259472 4.792335 4.705953 2.432282 3.919149 2.575089 3.102091 4.278222 4.576062 0.000000 2.441638 4.954719 2.775634 3.716008 3.825021 2.196755 3.553617 4.634389 1.099462 6.033833 4.388332 7.000733 5.639861 5.608026 6.838297 5.287912 6.987063 6.476568 7.912588 7.701321 4.568765 4.300307 3.667013 4.689863 3.103467 2.493360 2.952338 3.569551 1.807900 0.000000 7.571211 6.286291 4.036888 4.318903 2.753350 5.163270 5.631023 2.178322 6.010754 1.097558 3.436057 2.178151 3.917820 7.581073 3.442121 8.301173 8.376460 9.647209 9.706897 10.290371 3.626510 4.705632 3.299220 2.372762 5.056452 5.921656 6.396964 5.630671 5.651783 6.522241 0.000000 5.514942 4.822746 2.689670 3.372083 2.747389 3.763276 3.572950 2.167970 3.648002 3.427794 1.095940 3.918792 2.186072 5.650978 3.448908 5.620390 6.909526 6.865832 7.945005 7.935611 3.311442 4.446489 3.027875 3.801257 4.503680 4.470917 4.022810 2.897360 3.338841 3.456124 4.333386 0.000000 9.495139 7.470633 5.853769 5.983731 4.730561 7.171853 6.940842 3.449675 7.768636 2.178290 3.918845 1.095889 3.439102 8.548002 2.179307 9.165756 9.250644 10.367981 10.438243 10.960382 5.069113 6.597501 5.221849 4.721201 7.283750 7.930168 7.855120 6.595017 7.290441 8.051855 2.504551 5.014613 0.000000 7.958833 6.295750 5.028435 5.349614 4.735641 6.248523 5.412641 3.448549 6.131319 3.916351 2.176486 3.438094 1.096075 6.898630 2.179732 6.834531 7.951991 7.846447 8.827192 8.788281 4.857510 6.426041 5.062198 5.588344 6.921439 6.923494 6.085580 4.495033 5.691948 5.854129 5.013880 2.519024 4.346175 0.000000 9.660555 7.482090 6.234434 6.395099 5.467499 7.600105 6.861198 3.941360 7.823627 3.443686 3.444597 2.180907 2.183111 8.260605 1.095734 8.544913 9.067744 9.583668 10.045816 10.291192 5.568623 7.296086 5.893502 5.932376 8.022932 8.334946 7.738366 6.150547 7.313560 7.798416 4.347789 4.356916 2.513135 2.513715 0.000000 6.402771 2.785831 4.734891 4.113259 6.043427 5.101210 2.587644 6.208866 5.212806 7.348843 5.625017 7.913298 6.338665 2.193882 7.466577 1.094045 3.457393 2.174130 3.925559 3.443576 4.610477 4.652175 6.642345 6.717409 6.172857 4.641855 2.353446 2.359722 5.926481 4.352836 7.978859 4.878444 8.882046 6.247495 8.165481 0.000000 9.025556 2.563300 6.190938 4.757581 7.169776 6.835345 4.030772 7.310445 7.819031 7.844121 7.360396 8.393715 7.939001 2.166995 8.441475 3.440279 1.094467 3.918303 2.190408 3.455079 4.745419 4.571542 8.157697 7.216614 7.524541 6.207998 4.509730 4.514063 8.561304 7.444550 8.072490 7.204937 8.997939 8.235543 9.078117 4.349979 0.000000 8.492627 4.658831 7.218856 6.492101 8.515974 7.518399 4.960356 8.577867 7.537719 9.640441 7.876315 10.044354 8.359928 3.433121 9.455400 2.171148 3.920082 1.096011 3.437129 2.177254 6.890905 6.906197 9.124243 9.164917 8.574995 6.945756 4.722125 4.727738 8.271445 6.595379 10.303474 7.150130 10.963898 8.070840 9.989659 2.488486 5.014247 0.000000 10.630077 4.552824 8.271658 6.943655 9.374573 8.811187 5.866145 9.430423 9.548308 10.048683 9.217602 10.450970 9.649704 3.434176 10.263814 3.927373 2.167811 3.436558 1.095778 2.182959 7.007949 6.879080 10.304937 9.564192 9.618836 8.099638 6.110401 6.115022 10.345007 8.960724 10.403341 8.921223 11.082418 9.708684 10.768108 5.021335 2.520072 4.346476 0.000000 10.410888 5.328819 8.684706 7.621783 9.928529 9.090679 6.219320 9.956700 9.438165 10.809463 9.433892 11.162622 9.831085 3.926265 10.702908 3.450389 3.445803 2.180303 2.185407 1.094966 7.856823 7.801068 10.708455 10.372715 10.054790 8.399575 6.195950 6.201310 10.229928 8.624447 11.354129 8.903669 11.942764 9.643386 11.170299 4.345160 4.363351 2.512600 2.519498 0.000000 C17H20ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.64099999999985 AuxInfo=1/0/N:15,20,12,13,18,19,10,11,16,17,9,6,4,7,5,8,14,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3/rA:40ClONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s6;s8;s8;s10;s11;s2;s12s13;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2722057 0.1576205 0.1111146 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11469 LenP2D= 35683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 234 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1248.39207632196 -1248.48247790715 -0.090401585195 -1248.64024569840 -0.157767791248 -1248.64429973634 -0.004054037939 -1248.66600862119 -0.021708884852 -1248.66705251092 -0.001043889727 -1248.66708613799 -0.000033627071 -1248.66709685805 -0.000010720057 -1248.66720810402 -0.000111245974 -1248.66720811165 -0.000000007624 -1248.66720837163 -0.000000259985 -1248.66720856354 -0.000000191911 -1248.66720857205 -0.000000008505 -1248.66720857242 -0.000000000367 -1248.66720857246 -0.000000000040 -1248.66720857250 -0.000000000046 -1248.66720857 16 1.243250599674e+03 -5.969193124864e+03 1.955947558314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409977. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.01D+02 9.42D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 7.46D+01 1.71D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.06D-01 5.46D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.33D-05 6.36D-04. 74 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.01D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.90D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 6.60D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.273 2.226 208.394 18.027 7.548 176.559 331.019 2.554 346.827 49.697 26.724 358.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3322.600S Fri May 5 06:29:10 2017 -100.68425 -18.79105 -14.01067 -9.96377 -9.95630 -9.95621 -9.94163 -9.93975 -9.93228 -9.92002 -9.91158 -9.91092 -9.91051 -9.91035 -9.90813 -9.90709 -9.90672 -9.90611 -9.90180 -9.90020 -9.16288 -6.98842 -6.97516 -6.97495 -0.96756 -0.85917 -0.78135 -0.77268 -0.76560 -0.71161 -0.69987 -0.67825 -0.67673 -0.66745 -0.65101 -0.61078 -0.57738 -0.55517 -0.54828 -0.54156 -0.52993 -0.52017 -0.48620 -0.46680 -0.45527 -0.44556 -0.43462 -0.42694 -0.42039 -0.41115 -0.40918 -0.39455 -0.39056 -0.38927 -0.37720 -0.37528 -0.36876 -0.36174 -0.35415 -0.34763 -0.34022 -0.33217 -0.32158 -0.32067 -0.31709 -0.31010 -0.30447 -0.30218 -0.28016 -0.27466 -0.25270 -0.25061 -0.23095 -0.22643 -0.22608 -0.19337 -0.18277 -0.04575 -0.04291 -0.03748 -0.02556 -0.02510 0.04698 0.07010 0.07078 0.07752 0.08515 0.09144 0.09906 0.10392 0.11130 0.12029 0.12308 0.12524 0.12892 0.13081 0.13432 0.13901 0.14193 0.14582 0.15330 0.15827 0.15936 0.16265 0.16699 0.17250 0.17547 0.19049 0.20496 0.20846 0.21218 0.21816 0.21952 0.22359 0.23685 0.24720 0.24943 0.25935 0.26566 0.27118 0.27394 0.27935 0.28709 0.28994 0.29754 0.30182 0.31405 0.32235 0.32620 0.33106 0.33734 0.34118 0.34938 0.35200 0.36024 0.36278 0.36393 0.37205 0.37409 0.37562 0.38268 0.39102 0.39794 0.40148 0.40288 0.40564 0.40736 0.41332 0.41738 0.42041 0.43120 0.43794 0.44247 0.45179 0.45754 0.46886 0.47479 0.48627 0.49236 0.49856 0.52017 0.52509 0.54381 0.55894 0.60065 0.60531 0.61065 0.61382 0.62464 0.62803 0.64333 0.64973 0.65683 0.66171 0.68452 0.70263 0.71376 0.71654 0.72468 0.74874 0.78678 0.80850 0.84930 0.87043 0.87565 0.87989 0.89441 0.90614 0.90986 0.91764 0.93163 0.94004 0.94291 0.96214 0.96986 0.98569 0.99667 1.00837 1.01530 1.04079 1.04980 1.06686 1.07560 1.08638 1.10133 1.11636 1.13021 1.14822 1.15952 1.16196 1.16833 1.17845 1.21299 1.24500 1.28007 1.29145 1.30858 1.34485 1.39178 1.41056 1.48868 1.49693 1.53342 1.79848 5.90823 5.90979 5.92751 8.66444 22.27834 22.31419 22.47819 22.51187 22.52867 22.53035 22.55147 22.55444 22.58783 22.62264 22.63061 22.63715 22.65837 22.67188 22.68598 22.77052 22.77457 31.51778 41.56522 217.53824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.077392 -0.273260 -0.133779 -0.412955 -0.521083 -0.323038 -0.296954 0.463986 -0.579603 -0.450328 -0.368627 -0.216907 -0.223480 0.368624 -0.242864 -0.348944 -0.378433 -0.222687 -0.196571 -0.256839 0.249767 0.223131 0.229307 0.214580 0.233087 0.233028 0.206928 0.229180 0.266213 0.266739 0.233468 0.248610 0.227198 0.226738 0.229830 0.246609 0.249069 0.223025 0.226993 0.227632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N C C C C C C C C C C C C C C C C C -0.077392 -0.273260 -0.133779 0.059942 -0.077196 0.143078 0.139155 0.463986 -0.046651 -0.216860 -0.120017 0.010291 0.003257 0.368624 -0.013034 -0.102335 -0.129364 0.000339 0.030422 -0.029206 0.00000 -3.21413238e-01 -7.81006315e-01 2.08837539e-02 2.14273461e+02 2.22550534e+00 2.08393905e+02 1.80270100e+01 7.54781052e+00 1.76559066e+02 -3.7966 -0.0027 -0.0024 -0.0023 5.8339 6.7422 17.4663 26.4546 28.1463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4008 26.3240 27.8798 31.6496 33.1334 57.3547 80.9022 92.9694 121.1022 152.5191 168.7245 192.0770 202.5364 232.0626 258.6051 267.7386 338.0063 351.0121 402.9107 408.0503 412.3745 443.3669 467.3732 503.1446 519.7832 574.5708 605.1863 610.6233 617.2079 662.1851 692.1879 706.0850 744.6222 758.5796 772.9510 782.5661 808.8457 813.8801 829.7306 859.9226 861.7345 890.7273 915.5979 961.4012 975.1640 979.1001 982.0434 983.9890 987.6244 990.5161 999.5152 1001.6045 1023.2065 1025.9325 1043.6625 1066.7748 1080.7879 1082.9712 1093.6471 1107.8784 1145.5786 1167.1593 1171.2874 1179.0662 1181.8215 1191.4005 1211.1989 1218.9955 1235.1615 1254.5069 1259.7316 1283.3872 1295.8431 1314.5090 1321.7344 1336.8144 1359.6291 1363.2673 1382.4537 1389.5951 1398.5376 1441.4096 1443.7521 1453.0040 1466.6909 1469.1578 1475.8385 1479.9749 1484.9413 1488.4522 1592.4390 1595.2974 1612.0619 1614.7960 2876.4165 2923.0323 2942.6983 2952.8869 2997.2101 3021.2546 3051.0130 3059.6545 3066.6631 3113.6902 3124.3401 3127.8324 3136.6031 3137.1465 3146.4424 3147.6804 3155.0359 3163.4107 3163.5862 3172.5813 6.7157 5.7615 4.5451 4.8718 3.8351 5.9343 3.9449 2.5466 4.0620 2.1362 4.2560 4.1386 5.4043 5.0379 3.1702 3.4216 2.7251 4.0727 3.0237 2.9472 2.9277 4.1692 3.4521 2.8565 3.5123 6.9406 4.9521 6.4060 6.3239 6.0450 2.0330 2.1369 1.5862 1.6552 1.1501 5.1341 2.4290 1.4663 1.2628 1.5641 2.3363 1.4558 1.3652 1.3602 4.1187 2.2673 1.3006 1.4141 6.5496 6.1205 1.4888 1.3852 2.0469 2.1460 2.3186 2.8184 1.7312 1.5189 2.2801 1.6460 1.7451 1.0806 1.0601 1.1676 1.1108 1.2690 2.4533 3.4241 1.4026 1.3629 1.4398 1.1965 1.2137 1.3321 1.3297 1.3442 1.3766 1.6378 3.1704 4.5203 1.8647 2.1230 2.3577 1.0973 1.1680 1.1614 1.3160 1.3860 1.8709 1.2170 6.4540 6.1610 6.2649 6.1166 1.0704 1.0693 1.0685 1.0576 1.0875 1.1027 1.0928 1.0584 1.0944 1.0876 1.0859 1.0847 1.0890 1.0910 1.1120 1.0957 1.0924 1.0953 1.1014 1.1006 0.0012 0.0024 0.0021 0.0029 0.0025 0.0115 0.0152 0.0130 0.0351 0.0293 0.0714 0.0900 0.1306 0.1598 0.1249 0.1445 0.1834 0.2957 0.2892 0.2891 0.2933 0.4829 0.4443 0.4261 0.5591 1.3500 1.0686 1.4073 1.4194 1.5617 0.5739 0.6277 0.5182 0.5612 0.4048 1.8525 0.9363 0.5722 0.5122 0.6814 1.0222 0.6805 0.6743 0.7408 2.3077 1.2806 0.7390 0.8067 3.7640 3.5380 0.8763 0.8187 1.2626 1.3308 1.4880 1.8897 1.1915 1.0496 1.6068 1.1903 1.3494 0.8673 0.8569 0.9563 0.9141 1.0613 2.1205 2.9978 1.2608 1.2638 1.3462 1.1611 1.2008 1.3562 1.3687 1.4154 1.4994 1.7934 3.5700 5.1427 2.1489 2.5988 2.8956 1.3650 1.4804 1.4769 1.6888 1.7886 2.4307 1.5886 9.6428 9.2382 9.5924 9.3971 5.2181 5.3830 5.4514 5.4332 5.7561 5.9304 5.9937 5.8376 6.0639 6.2125 6.2451 6.2523 6.3123 6.3261 6.4862 6.3961 6.4068 6.4580 6.4946 6.5268 0.0874 0.3430 0.2449 0.5554 0.0468 0.7324 0.5611 1.9589 2.3334 2.6563 4.0879 0.2965 3.7391 0.9428 4.3059 1.3647 0.1279 8.6042 2.1720 2.4605 0.0141 2.1330 12.7508 11.7881 4.8028 8.1044 0.6934 0.8060 0.2219 106.7101 33.9059 35.9546 73.2125 88.9616 3.5399 16.3902 10.6179 0.4287 2.5122 3.4138 3.9552 7.2439 4.0864 0.1914 18.5204 47.9050 0.5297 3.2279 40.0427 0.3925 12.1074 2.3248 24.0830 14.7894 22.8020 30.9386 10.0452 10.5056 1.8526 24.1470 10.7314 9.5756 0.4873 43.5895 1.9159 7.1742 4.5615 241.3149 35.9121 2.4287 16.7588 12.2946 10.2306 0.5670 9.2514 2.9604 3.3651 9.3107 4.0665 5.6000 8.7250 14.0000 2.3780 5.7967 46.6091 30.7887 48.1552 42.6919 12.6263 6.3715 25.0449 0.7544 85.4813 4.9976 75.5432 47.8762 56.5860 46.7847 19.8025 28.5744 16.2718 19.8672 31.0235 8.7188 0.1908 2.9600 11.4301 12.6635 21.9798 37.3026 33.7036 22.9177 23.8339 5.8450 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 -0.05 0.02 0.00 -0.07 0.05 0.00 -0.08 0.01 0.00 -0.11 0.05 -0.01 -0.04 -0.02 0.04 -0.08 0.01 0.00 -0.07 0.04 -0.08 -0.04 -0.02 0.09 -0.06 0.01 -0.13 0.00 -0.02 -0.10 -0.06 -0.02 -0.20 0.01 -0.02 -0.17 -0.05 -0.02 0.02 0.04 0.02 -0.22 -0.01 -0.02 0.03 0.11 -0.01 0.04 0.07 0.01 0.05 0.21 -0.04 0.06 0.17 -0.02 0.06 0.25 -0.05 -0.01 -0.12 0.10 0.00 -0.17 0.02 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.04 -0.06 0.02 0.05 -0.11 -0.02 -0.02 -0.05 0.00 0.02 -0.04 0.06 0.08 -0.01 0.02 0.10 -0.11 0.00 -0.12 0.01 -0.03 -0.06 -0.08 -0.02 -0.24 0.03 -0.02 -0.18 -0.06 -0.01 -0.28 -0.01 -0.02 0.01 0.08 -0.01 0.04 0.01 0.04 0.05 0.27 -0.07 0.07 0.20 -0.02 0.08 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